2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine

C27H25ClF2N2O — CID 139870722

IUPAC2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
SMILESCCCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C27H25ClF2N2O/c1-2-3-4-13-33-22-16-31-27(32-17-22)21-10-11-23-20(15-21)9-8-19(26(23)30)7-5-18-6-12-24(28)25(29)14-18/h6,8-12,14-17H,2-5,7,13H2,1H3
InChIKeyGJFYERCLNQDMHB-UHFFFAOYSA-N
MW466.96 g/mol
LogP7.58
Rot. Bonds9

About 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine

2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine (PubChem CID 139870722) has the molecular formula C27H25ClF2N2O and a molecular weight of 466.96 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine.

Molecular Properties

Compound Name2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
PubChem CID139870722
Molecular FormulaC27H25ClF2N2O
Molecular Weight466.96 g/mol
Exact Mass466.16
IUPAC Name2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
SMILESCCCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C27H25ClF2N2O/c1-2-3-4-13-33-22-16-31-27(32-17-22)21-10-11-23-20(15-21)9-8-19(26(23)30)7-5-18-6-12-24(28)25(29)14-18/h6,8-12,14-17H,2-5,7,13H2,1H3
InChIKeyGJFYERCLNQDMHB-UHFFFAOYSA-N
XLogP7.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.96
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
CID 139873385
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
CID 139871361
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872639
4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
CID 139872469
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentylpyrimidine
CID 139870946
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-propoxypyrimidine
CID 139874680
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
CID 139873909
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine?
The IUPAC name of 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine (CID 139870722) is 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine.
What is the SMILES notation for 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine?
The canonical SMILES for 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine is CCCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine?
The InChIKey is GJFYERCLNQDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O/c1-2-3-4-13-33-22-16-31-27(32-17-22)21-10-11-23-20(15-21)9-8-19(26(23)30)7-5-18-6-12-24(28)25(29)14-18/h6,8-12,14-17H,2-5,7,13H2,1H3.
What are the key properties of 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine?
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine has a molecular weight of 466.96 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine is sourced from PubChem (CID 139870722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).